ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H29BrN2O5S — CID 124601935

IUPACethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C36H29BrN2O5S/c1-3-43-35(41)31-32(25-12-8-5-9-13-25)38-36-39(33(31)26-15-17-27(42-2)18-16-26)34(40)30(45-36)21-24-14-19-29(28(37)20-24)44-22-23-10-6-4-7-11-23/h4-21,33H,3,22H2,1-2H3/b30-21-/t33-/m0/s1
InChIKeyGHNUORLFRFKYHQ-XNENXQGPSA-N
MW681.61 g/mol
LogP6.29
Rot. Bonds9

About ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124601935) has the molecular formula C36H29BrN2O5S and a molecular weight of 681.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124601935
Molecular FormulaC36H29BrN2O5S
Molecular Weight681.61 g/mol
Exact Mass680.10
IUPAC Nameethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C36H29BrN2O5S/c1-3-43-35(41)31-32(25-12-8-5-9-13-25)38-36-39(33(31)26-15-17-27(42-2)18-16-26)34(40)30(45-36)21-24-14-19-29(28(37)20-24)44-22-23-10-6-4-7-11-23/h4-21,33H,3,22H2,1-2H3/b30-21-/t33-/m0/s1
InChIKeyGHNUORLFRFKYHQ-XNENXQGPSA-N
XLogP6.29
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601980
2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126028489
ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601959
ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533668
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097729
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002016
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021322
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529527
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207784
ethyl (2Z,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601942
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827
ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533793

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124601935) is ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GHNUORLFRFKYHQ-XNENXQGPSA-N. The full InChI is InChI=1S/C36H29BrN2O5S/c1-3-43-35(41)31-32(25-12-8-5-9-13-25)38-36-39(33(31)26-15-17-27(42-2)18-16-26)34(40)30(45-36)21-24-14-19-29(28(37)20-24)44-22-23-10-6-4-7-11-23/h4-21,33H,3,22H2,1-2H3/b30-21-/t33-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 681.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124601935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).